[(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate

C26H41NO3 — CID 174179114

IUPAC[(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate
SMILESCN1CCCC1C(=O)OC1(C)CC[C@H]2C3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H41NO3/c1-24-12-9-18(28)16-17(24)7-8-19-20(24)10-13-25(2)21(19)11-14-26(25,3)30-23(29)22-6-5-15-27(22)4/h17,19-22H,5-16H2,1-4H3/t17?,19?,20-,21-,22?,24-,25-,26?/m0/s1
InChIKeySLFLYEQOLVJEJH-BEQJADJRSA-N
MW415.62 g/mol
LogP4.99
Rot. Bonds2

About [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate

[(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate (PubChem CID 174179114) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate
PubChem CID174179114
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name[(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate
SMILESCN1CCCC1C(=O)OC1(C)CC[C@H]2C3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H41NO3/c1-24-12-9-18(28)16-17(24)7-8-19-20(24)10-13-25(2)21(19)11-14-26(25,3)30-23(29)22-6-5-15-27(22)4/h17,19-22H,5-16H2,1-4H3/t17?,19?,20-,21-,22?,24-,25-,26?/m0/s1
InChIKeySLFLYEQOLVJEJH-BEQJADJRSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
[(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 99571372
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54439846
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035

Frequently Asked Questions

What is the IUPAC name of [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate?
The IUPAC name of [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate (CID 174179114) is [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate is CN1CCCC1C(=O)OC1(C)CC[C@H]2C3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate?
The InChIKey is SLFLYEQOLVJEJH-BEQJADJRSA-N. The full InChI is InChI=1S/C26H41NO3/c1-24-12-9-18(28)16-17(24)7-8-19-20(24)10-13-25(2)21(19)11-14-26(25,3)30-23(29)22-6-5-15-27(22)4/h17,19-22H,5-16H2,1-4H3/t17?,19?,20-,21-,22?,24-,25-,26?/m0/s1.
What are the key properties of [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate?
[(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate has a molecular weight of 415.62 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10S,13S,14S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 174179114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).